Hydrocinnamic acid, m-(bis(2-chloroethyl)amino)-
Basic information
- CAS
4252-25-9- Standard SMILES
O=C(O)CCc1cccc(N(CCCl)CCCl)c1- InChIKey
DZZLSUVOCHEQJL-UHFFFAOYSA-N- Molecular formula
- C13H17Cl2NO2
- Average molar mass
- 290.18 g/mol
- Monoisotopic mass
- 289.0636342
Names & identifiers
- Preferred name
- Hydrocinnamic acid, m-(bis(2-chloroethyl)amino)-
- IUPAC
- 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid
- English name
- 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid
- Molecular formula
- C13H17Cl2NO2
- Molecular weight
- 290.19
Names & synonyms
4252-25-9HYDROCINNAMIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)-J5C42SUL4Hm-(Bis(2-chloroethyl)amino)hydrocinnamic acidNSC-41457Benzenepropanoic acid, 3-(bis(2-chloroethyl)amino)-DTXSID80195302MP-5533-(Bis(2-chloroethyl)amino)benzenepropanoic acid3-[Bis(2-chloroethyl)amino]benzenepropanoic acidHydrocinnamic acid, m-[bis(2-chloroethyl)amino]-Benzenepropanoic acid, 3-[bis(2-chloroethyl)amino]-
Show more names
3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid
RefChem:1087002DTXCID50117793MP 553NSC 41457BRN 2812524UNII-J5C42SUL4HCHEMBL3246972SCHEMBL10519820
Database identifiers
- CAS
4252-25-9- PubChem CID
- 20246
- DTXSID
DTXSID80195302- ChEMBL
CHEMBL3246972- UNII
- J5C42SUL4H
- Nikkaji
- J77.816H
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Boiling point
- 453.6 · 453.6±45.0 °C(Predicted)
- Density
- 1.277 · 1.277±0.06 g/cm3(Predicted)
- pka
- 4.74 · 4.74±0.10(Predicted)
- FDA UNII
- 5 C42SUL4H · J5C42SUL4H
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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